ethyl 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

C18H19F3N2O5S — CID 84564020

IUPACethyl 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCc2ccc(OC)c(OC)c2)nc1C(F)(F)F
InChIInChI=1S/C18H19F3N2O5S/c1-4-28-16(25)14-15(18(19,20)21)23-17(29-14)22-13(24)8-6-10-5-7-11(26-2)12(9-10)27-3/h5,7,9H,4,6,8H2,1-3H3,(H,22,23,24)
InChIKeyQABCOJHWTFTXAU-UHFFFAOYSA-N
MW432.42 g/mol
LogP3.93
Rot. Bonds8

About ethyl 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

ethyl 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (PubChem CID 84564020) has the molecular formula C18H19F3N2O5S and a molecular weight of 432.42 g/mol. Its IUPAC name is ethyl 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
PubChem CID84564020
Molecular FormulaC18H19F3N2O5S
Molecular Weight432.42 g/mol
Exact Mass432.10
IUPAC Nameethyl 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCc2ccc(OC)c(OC)c2)nc1C(F)(F)F
InChIInChI=1S/C18H19F3N2O5S/c1-4-28-16(25)14-15(18(19,20)21)23-17(29-14)22-13(24)8-6-10-5-7-11(26-2)12(9-10)27-3/h5,7,9H,4,6,8H2,1-3H3,(H,22,23,24)
InChIKeyQABCOJHWTFTXAU-UHFFFAOYSA-N
XLogP3.93
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.42
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (CID 84564020) is ethyl 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CCc2ccc(OC)c(OC)c2)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is QABCOJHWTFTXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O5S/c1-4-28-16(25)14-15(18(19,20)21)23-17(29-14)22-13(24)8-6-10-5-7-11(26-2)12(9-10)27-3/h5,7,9H,4,6,8H2,1-3H3,(H,22,23,24).
What are the key properties of ethyl 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
ethyl 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 432.42 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(3,4-dimethoxyphenyl)propanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 84564020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).